data_global
_chemical_name_mineral 'Retgersite'
loop_
_publ_author_name
'Ptasiewicz-Bak H'
'Olovsson I'
'McIntyre G J'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 49 
_journal_year 1993
_journal_page_first 192
_journal_page_last 201
_publ_section_title
;
 Bonding deformation and superposition in the
 electron density of tetragonal NiSO4*6H2O at 25K
 Sample: T = 25 K, X-ray refinement
;
_database_code_amcsd 0009871
_chemical_formula_sum 'Ni S O10'
_cell_length_a 6.7778
_cell_length_b 6.7778
_cell_length_c 18.176
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 834.980
_exptl_crystal_density_diffrn      1.995
_symmetry_space_group_name_H-M 'P 43 21 2'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'y,x,-z'
  '1/2-y,1/2+x,3/4+z'
  '1/2-x,1/2+y,3/4-z'
  '-x,-y,1/2+z'
  '-y,-x,1/2-z'
  '1/2+y,1/2-x,1/4+z'
  '1/2+x,1/2-y,1/4-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni  -0.21263  -0.21263   0.00000   0.00340
S  -0.70930  -0.70930   0.00000   0.00360
O4  -0.61859  -0.62253  -0.06657   0.00690
O5  -0.92513  -0.67304  -0.00160   0.00640
ODw1  -0.17382   0.04447  -0.05339   0.00810
ODw2  -0.47239  -0.24597  -0.05710   0.00640
ODw3  -0.06753  -0.35981  -0.08595   0.00610
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ni 0.00340 0.00340 0.00330 -0.00027 -0.00006 0.00006
S 0.00342 0.00342 0.00400 0.00001 0.00021 -0.00021
O4 0.00560 0.00570 0.00810 0.00010 -0.00080 -0.00090
O5 0.00650 0.00640 0.00560 0.00070 0.00050 0.00020
ODw1 0.00910 0.00710 0.00800 -0.00280 -0.00290 0.00240
ODw2 0.00900 0.00640 0.00540 -0.00110 0.00220 0.00060
ODw3 0.00390 0.00660 0.00890 0.00090 0.00000 -0.00040